GENERAL INFO
| Title: | spiroxamine_CONF49_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434046 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.409510 |
| O1 | C5 | 1.416974 |
| O2 | C12 | 1.407400 |
| O2 | C5 | 1.406525 |
| N3 | C18 | 1.452708 |
| N3 | C17 | 1.454145 |
| N3 | C16 | 1.447905 |
| C4 | H22 | 1.100885 |
| C4 | C6 | 1.532790 |
| C4 | C7 | 1.532848 |
| C4 | C8 | 1.552017 |
| C5 | C10 | 1.523423 |
| C5 | C9 | 1.521431 |
| C6 | H23 | 1.091079 |
| C6 | C9 | 1.525267 |
| C6 | H24 | 1.093509 |
| C7 | H25 | 1.094070 |
| C7 | H26 | 1.091323 |
| C7 | C10 | 1.525792 |
| C8 | C15 | 1.532763 |
| C8 | C14 | 1.530279 |
| C8 | C13 | 1.532032 |
| C9 | H27 | 1.093162 |
| C9 | H28 | 1.094421 |
| C10 | H30 | 1.093347 |
| C10 | H29 | 1.094230 |
| C11 | H31 | 1.101513 |
| C11 | C16 | 1.521712 |
| C11 | C12 | 1.520635 |
| C12 | H33 | 1.091465 |
| C12 | H32 | 1.095849 |
| C13 | H35 | 1.092533 |
| C13 | H34 | 1.091838 |
| C13 | H36 | 1.090177 |
| C14 | H37 | 1.090733 |
| C14 | H38 | 1.090920 |
| C14 | H39 | 1.091876 |
| C15 | H40 | 1.092498 |
| C15 | H42 | 1.090096 |
| C15 | H41 | 1.091791 |
| C16 | H43 | 1.100715 |
| C16 | H44 | 1.093505 |
| C17 | H45 | 1.104217 |
| C17 | H46 | 1.089240 |
| C17 | C19 | 1.522940 |
| C18 | H48 | 1.091060 |
| C18 | H47 | 1.102929 |
| C18 | C20 | 1.519649 |
| C19 | C21 | 1.521895 |
| C19 | H50 | 1.092130 |
| C19 | H49 | 1.093393 |
| C20 | H52 | 1.090385 |
| C20 | H53 | 1.089684 |
| C20 | H51 | 1.091085 |
| C21 | H56 | 1.091518 |
| C21 | H55 | 1.089716 |
| C21 | H54 | 1.091329 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29613101 | Eh |
| Nuclear Repulsion | 1948.05658423 | Eh |
| Electronic Energy | -2860.35271525 | Eh |
| One Electron Energy | -5109.24898328 | Eh |
| Two Electron Energy | 2248.89626804 | Eh |
| Potential Energy | -1820.13438701 | Eh |
| Kinetic Energy | 907.83825599 | Eh |
| Virial Ratio | 2.00491043 | |
| Dispersion correction | -0.031186461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.09565 | -4.54179 | -0.44615 |
| y | -14.83835 | 14.66200 | -0.17635 |
| z | 0.06518 | -0.33661 | -0.27143 |
| μ [Debye] | 1.40103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29613101 | Eh |
| Final Single Point Energy | -912.32731747 | |
| Nuclear Repulsion | 1948.05658423 | Eh |
| Dispersion correction | -0.031186461 | Eh |
Report data
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